Protonation of sodium ionophore III: Extraction and DFT study
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22310%2F14%3A43897125" target="_blank" >RIV/60461373:22310/14:43897125 - isvavai.cz</a>
Alternative codes found
RIV/60460709:41330/14:64655 RIV/60461373:22340/14:43897125
Result on the web
<a href="http://www.sciencedirect.com/science/article/pii/S0022286014004566" target="_blank" >http://www.sciencedirect.com/science/article/pii/S0022286014004566</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.molstruc.2014.04.089" target="_blank" >10.1016/j.molstruc.2014.04.089</a>
Alternative languages
Result language
angličtina
Original language name
Protonation of sodium ionophore III: Extraction and DFT study
Original language description
On the basis of extraction experiments and gamma-activity measurements, the extraction constant corresponding to the equilibrium H3O+(aq)+1 center dot Na+(nb) reversible arrow 1 center dot H3O+(nb) + Na+(aq) occurring in the two-phase water-nitrobenzenesystem (1 = sodium ionophore III; aq = aqueous phase, nb = nitrobenzene phase) was determined as log K-ex (H3O+, 1 center dot Na+) = 0.0 +/- 0.1. Further, the stability constant of the 1 center dot H3O+ complex in nitrobenzene saturated with water was calculated for a temperature of 25 degrees C: log beta(nb), (1 center dot H3O+) = 6.4 +/- 0.2. Finally, by using quantum mechanical OFF calculations, the most probable structure of the cationic complex species 1 center dot H3O+ was derived. In the resulting complex, the "central" cation H3O+ is bound by two linear hydrogen bonds and one bifurcated hydrogen bond to the corresponding four oxygens of the parent ligand I. The interaction energy of the considered 1 center dot H3O+ complex was f
Czech name
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Czech description
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Classification
Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CB - Analytical chemistry, separation
OECD FORD branch
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Result continuities
Project
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Continuities
S - Specificky vyzkum na vysokych skolach
Others
Publication year
2014
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Journal of Molecular Structure
ISSN
0022-2860
e-ISSN
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Volume of the periodical
1072
Issue of the periodical within the volume
"Special Issue"
Country of publishing house
NL - THE KINGDOM OF THE NETHERLANDS
Number of pages
5
Pages from-to
144-148
UT code for WoS article
000339131900020
EID of the result in the Scopus database
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